A method was presented for dynamically updating the boundary conditions during atomistic simulations. The lattice Green's function boundary relaxation method was extended so as to treat 3-dimensional simulations. The boundary conditions for 2-dimensional and 3-dimensional defect cells were evaluated by using line-force and point-force distributions, respectively. The method was demonstrated by using embedded-atom potentials to simulate a straight a/2[110] screw dislocation in Ni, an isolated a<001> kink on an a/2[111] screw dislocation in body-centered cubic Fe, and a periodic array of a<001> kinks on an a/2[111] screw dislocation in body-centered cubic Fe. The first simulation was 2-dimensional in nature and the last 2 defects were 3-dimensional.

Green's Function Boundary Conditions in Two-Dimensional and Three-Dimensional Atomistic Simulations of Dislocations S.Rao, C.Hernandez, J.P.Simmons, T.A.Parthasarathy, C.Woodward: Philosophical Magazine A, 1998, 77[1], 231-56